[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate

C29H42O2 — CID 102373288

IUPAC[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate
SMILESCCCC1CCC(C2CCC(c3ccc(OC(=O)C[C@@H]4C[C@H]4C4CC4)cc3)CC2)CC1
InChIInChI=1S/C29H42O2/c1-2-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-14-16-27(17-15-24)31-29(30)19-26-18-28(26)25-12-13-25/h14-17,20-23,25-26,28H,2-13,18-19H2,1H3/t20?,21?,22?,23?,26-,28-/m0/s1
InChIKeyZGMPTDBPEGHHIO-BMMPQZDOSA-N
MW422.65 g/mol
LogP7.91
Rot. Bonds8

About [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate

[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate (PubChem CID 102373288) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate.

Molecular Properties

Compound Name[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate
PubChem CID102373288
Molecular FormulaC29H42O2
Molecular Weight422.65 g/mol
Exact Mass422.32
IUPAC Name[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate
SMILESCCCC1CCC(C2CCC(c3ccc(OC(=O)C[C@@H]4C[C@H]4C4CC4)cc3)CC2)CC1
InChIInChI=1S/C29H42O2/c1-2-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-14-16-27(17-15-24)31-29(30)19-26-18-28(26)25-12-13-25/h14-17,20-23,25-26,28H,2-13,18-19H2,1H3/t20?,21?,22?,23?,26-,28-/m0/s1
InChIKeyZGMPTDBPEGHHIO-BMMPQZDOSA-N
XLogP7.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate
CID 101167002
[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 174302537
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
[4-(4-ethylcyclohexyl)phenyl] butanoate
CID 172759625
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
1-(4-propylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 19700194
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]acetic acid
CID 19026680
5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one
CID 59695683
[4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate
CID 4019592

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate?
The IUPAC name of [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate (CID 102373288) is [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate.
What is the SMILES notation for [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate?
The canonical SMILES for [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate is CCCC1CCC(C2CCC(c3ccc(OC(=O)C[C@@H]4C[C@H]4C4CC4)cc3)CC2)CC1.
What is the InChIKey of [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate?
The InChIKey is ZGMPTDBPEGHHIO-BMMPQZDOSA-N. The full InChI is InChI=1S/C29H42O2/c1-2-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-14-16-27(17-15-24)31-29(30)19-26-18-28(26)25-12-13-25/h14-17,20-23,25-26,28H,2-13,18-19H2,1H3/t20?,21?,22?,23?,26-,28-/m0/s1.
What are the key properties of [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate?
[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate has a molecular weight of 422.65 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate is sourced from PubChem (CID 102373288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).